[6-(dimethylamino)-9-(3-methyl-3-propan-2-ylcyclohepta-1,4,6-trien-1-yl)thioxanthen-3-ylidene]-dimethylazanium

C28H33N2S+ — CID 176561097

IUPAC[6-(dimethylamino)-9-(3-methyl-3-propan-2-ylcyclohepta-1,4,6-trien-1-yl)thioxanthen-3-ylidene]-dimethylazanium
SMILESCC(C)C1(C)C=CC=CC(c2c3ccc(=[N+](C)C)cc-3sc3cc(N(C)C)ccc23)=C1
InChIInChI=1S/C28H33N2S/c1-19(2)28(3)15-9-8-10-20(18-28)27-23-13-11-21(29(4)5)16-25(23)31-26-17-22(30(6)7)12-14-24(26)27/h8-19H,1-7H3/q+1
InChIKeyHODJQJWBKUPAAH-UHFFFAOYSA-N
MW429.65 g/mol
LogP6.28
Rot. Bonds3

About [6-(dimethylamino)-9-(3-methyl-3-propan-2-ylcyclohepta-1,4,6-trien-1-yl)thioxanthen-3-ylidene]-dimethylazanium

[6-(dimethylamino)-9-(3-methyl-3-propan-2-ylcyclohepta-1,4,6-trien-1-yl)thioxanthen-3-ylidene]-dimethylazanium (PubChem CID 176561097) has the molecular formula C28H33N2S+ and a molecular weight of 429.65 g/mol. Its IUPAC name is [6-(dimethylamino)-9-(3-methyl-3-propan-2-ylcyclohepta-1,4,6-trien-1-yl)thioxanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[6-(dimethylamino)-9-(3-methyl-3-propan-2-ylcyclohepta-1,4,6-trien-1-yl)thioxanthen-3-ylidene]-dimethylazanium
PubChem CID176561097
Molecular FormulaC28H33N2S+
Molecular Weight429.65 g/mol
Exact Mass429.24
IUPAC Name[6-(dimethylamino)-9-(3-methyl-3-propan-2-ylcyclohepta-1,4,6-trien-1-yl)thioxanthen-3-ylidene]-dimethylazanium
SMILESCC(C)C1(C)C=CC=CC(c2c3ccc(=[N+](C)C)cc-3sc3cc(N(C)C)ccc23)=C1
InChIInChI=1S/C28H33N2S/c1-19(2)28(3)15-9-8-10-20(18-28)27-23-13-11-21(29(4)5)16-25(23)31-26-17-22(30(6)7)12-14-24(26)27/h8-19H,1-7H3/q+1
InChIKeyHODJQJWBKUPAAH-UHFFFAOYSA-N
XLogP6.28
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.65
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[6-(dimethylamino)-9-[4-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium bromide
CID 44565969
[6-(dimethylamino)-9-(4-methoxyphenyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
CID 44566092
[6-(dimethylamino)-9-[2-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
CID 53302593
[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
CID 11621054
[9-[4-(dibutylamino)phenyl]-6-(diethylamino)thioxanthen-3-ylidene]-diethylazanium
CID 144754157
[6-(dimethylamino)-9-methylxanthen-3-ylidene]-dimethylazanium
CID 123156518
[6-(dimethylamino)-9-methylselenoxanthen-3-ylidene]-dimethylazanium
CID 11504090
[9-(2-carboxy-5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2-methylpropanal
CID 156710718
lithium 5-[3-(dimethylamino)-6-dimethylazaniumylideneselenoxanthen-9-yl]thiophene-2-carboxylate
CID 102081019
[6-(dimethylamino)-9-methylselenoxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
CID 11504089
[7-[tert-butyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium
CID 171469979
[6-(dimethylamino)-9-(2,4,6-trimethylphenyl)selenoxanthen-3-ylidene]-dimethylazanium
CID 11678770

Frequently Asked Questions

What is the IUPAC name of [6-(dimethylamino)-9-(3-methyl-3-propan-2-ylcyclohepta-1,4,6-trien-1-yl)thioxanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [6-(dimethylamino)-9-(3-methyl-3-propan-2-ylcyclohepta-1,4,6-trien-1-yl)thioxanthen-3-ylidene]-dimethylazanium (CID 176561097) is [6-(dimethylamino)-9-(3-methyl-3-propan-2-ylcyclohepta-1,4,6-trien-1-yl)thioxanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [6-(dimethylamino)-9-(3-methyl-3-propan-2-ylcyclohepta-1,4,6-trien-1-yl)thioxanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [6-(dimethylamino)-9-(3-methyl-3-propan-2-ylcyclohepta-1,4,6-trien-1-yl)thioxanthen-3-ylidene]-dimethylazanium is CC(C)C1(C)C=CC=CC(c2c3ccc(=[N+](C)C)cc-3sc3cc(N(C)C)ccc23)=C1.
What is the InChIKey of [6-(dimethylamino)-9-(3-methyl-3-propan-2-ylcyclohepta-1,4,6-trien-1-yl)thioxanthen-3-ylidene]-dimethylazanium?
The InChIKey is HODJQJWBKUPAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N2S/c1-19(2)28(3)15-9-8-10-20(18-28)27-23-13-11-21(29(4)5)16-25(23)31-26-17-22(30(6)7)12-14-24(26)27/h8-19H,1-7H3/q+1.
What are the key properties of [6-(dimethylamino)-9-(3-methyl-3-propan-2-ylcyclohepta-1,4,6-trien-1-yl)thioxanthen-3-ylidene]-dimethylazanium?
[6-(dimethylamino)-9-(3-methyl-3-propan-2-ylcyclohepta-1,4,6-trien-1-yl)thioxanthen-3-ylidene]-dimethylazanium has a molecular weight of 429.65 g/mol, XLogP of 6.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(dimethylamino)-9-(3-methyl-3-propan-2-ylcyclohepta-1,4,6-trien-1-yl)thioxanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 176561097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).